Hi,
> V0:
> restraintmask = ':1-2'
> For V1:
you are not only removing the salt from water, you are also restraining it
in V0 only. This explains the dvdl behaviour that you see. Are you sure
this is what you want to be doing? Your restraints have to be accounted
for correctly in whatever thermodynamic cycle you are using.
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Wed Jan 18 2012 - 11:00:04 PST
